ethyl 5-ethyl-2H-pyrrole-3-carboxylate

C9H13NO2 — CID 158071864

IUPACethyl 5-ethyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CC(CC)=NC1
InChIInChI=1S/C9H13NO2/c1-3-8-5-7(6-10-8)9(11)12-4-2/h5H,3-4,6H2,1-2H3
InChIKeyFLXLOJSVJSVUDU-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.34
Rot. Bonds3

About ethyl 5-ethyl-2H-pyrrole-3-carboxylate

ethyl 5-ethyl-2H-pyrrole-3-carboxylate (PubChem CID 158071864) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 5-ethyl-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-2H-pyrrole-3-carboxylate
PubChem CID158071864
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 5-ethyl-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CC(CC)=NC1
InChIInChI=1S/C9H13NO2/c1-3-8-5-7(6-10-8)9(11)12-4-2/h5H,3-4,6H2,1-2H3
InChIKeyFLXLOJSVJSVUDU-UHFFFAOYSA-N
XLogP1.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-2H-pyrrole-3-carboxylate (CID 158071864) is ethyl 5-ethyl-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-2H-pyrrole-3-carboxylate is CCOC(=O)C1=CC(CC)=NC1.
What is the InChIKey of ethyl 5-ethyl-2H-pyrrole-3-carboxylate?
The InChIKey is FLXLOJSVJSVUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-8-5-7(6-10-8)9(11)12-4-2/h5H,3-4,6H2,1-2H3.
What are the key properties of ethyl 5-ethyl-2H-pyrrole-3-carboxylate?
ethyl 5-ethyl-2H-pyrrole-3-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 158071864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).